amisulbrom_CONF102_octanol

Title:	amisulbrom_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423495
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H13BrFN5O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
amisulbrom_CONF102_octanol
Br	4.045622	-1.312809	2.374704
S	0.773442	0.220217	-1.896893
S	-4.276399	-0.508077	-0.357035
F	0.259568	4.396662	1.682308
O	1.464912	-0.640058	-2.819308
O	0.435527	1.577689	-2.239208
O	-4.874884	-1.814229	-0.288908
O	-4.161246	0.348390	0.789403
N	1.660287	0.273276	-0.472815
N	-2.626077	-0.902012	-0.802597
N	-1.784203	0.077832	-1.113231
N	-4.837752	0.318410	-1.612064
N	-0.789775	-1.930341	-1.298085
C	1.548646	1.285292	0.488579
C	2.478982	-0.765442	0.023894
C	2.344548	0.903254	1.576791
C	2.902898	-0.371554	1.248352
C	-0.708770	-0.596741	-1.403551
C	0.820550	2.470201	0.501553
C	2.769994	-2.029098	-0.696292
C	2.446637	1.724644	2.695809
C	0.946923	3.245742	1.633356
C	1.740653	2.909311	2.723651
C	-2.026588	-2.103692	-0.915953
C	-4.609739	1.760901	-1.696592
C	-4.939569	-0.374673	-2.894149
H	0.186903	2.804284	-0.304359
H	3.328848	-2.691054	-0.039320
H	1.862563	-2.558224	-0.985834
H	3.371385	-1.869650	-1.589896
H	3.065015	1.443073	3.537702
H	1.795122	3.569590	3.578570
H	-2.515733	-3.043520	-0.717899
H	-4.641344	2.222672	-0.715163
H	-5.420067	2.180891	-2.288492
H	-3.659887	1.994828	-2.177936
H	-5.234229	-1.412145	-2.764135
H	-4.001027	-0.329370	-3.450426
H	-5.714491	0.117622	-3.477409

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C17	1.860228
S2	N9	1.678484
S2	O5	1.438420
S2	O6	1.440172
S2	C18	1.762884
S3	N10	1.754216
S3	O7	1.438353
S3	N12	1.604150
S3	O8	1.435659
F4	C22	1.341443
N9	C14	1.400328
N9	C15	1.412769
N10	C24	1.347691
N10	N11	1.328661
N11	C18	1.302264
N12	C25	1.462845
N12	C26	1.460983
N13	C24	1.306056
N13	C18	1.340214
C14	C16	1.401292
C14	C19	1.390792
C15	C20	1.483301
C15	C17	1.354308
C16	C21	1.391871
C16	C17	1.429952
C19	C22	1.377829
C19	H27	1.078246
C20	H28	1.087251
C20	H29	1.089605
C20	H30	1.088863
C21	H31	1.081877
C21	C23	1.379357
C22	C23	1.389941
C23	H32	1.081583
C24	H33	1.077852
C25	H36	1.090244
C25	H35	1.087828
C25	H34	1.085096
C26	H38	1.091951
C26	H37	1.086313
C26	H39	1.087681

Solvation input


CPCM Dielectric	-0.02929743Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.40303867	Eh
Nuclear Repulsion	3413.94807919	Eh
Electronic Energy	-7962.35111786	Eh
One Electron Energy	-13086.84525940	Eh
Two Electron Energy	5124.49414155	Eh
Potential Energy	-9086.74927397	Eh
Kinetic Energy	4538.34623530	Eh
Virial Ratio	2.00221596
Dispersion correction	-0.023335802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.49704	52.54825	-1.94878
y	10.25414	-10.95023	-0.69609
z	-34.46005	33.46511	-0.99493
μ [Debye]			5.83628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40303867	Eh
Final Single Point Energy	-4548.42637447
CPCM Dielectric	-0.02929743	Eh
Nuclear Repulsion	3413.94807919	Eh
Dispersion correction	-0.023335802	Eh

Report data

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